2-(4-sulfophenoxy)-3-(trifluoromethyl)benzoic acid

C14H9F3O6S — CID 18788864

IUPAC2-(4-sulfophenoxy)-3-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cccc(C(F)(F)F)c1Oc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C14H9F3O6S/c15-14(16,17)11-3-1-2-10(13(18)19)12(11)23-8-4-6-9(7-5-8)24(20,21)22/h1-7H,(H,18,19)(H,20,21,22)
InChIKeyGALFLEABKYUZAG-UHFFFAOYSA-N
MW362.28 g/mol
LogP3.44
Rot. Bonds4

About 2-(4-sulfophenoxy)-3-(trifluoromethyl)benzoic acid

2-(4-sulfophenoxy)-3-(trifluoromethyl)benzoic acid (PubChem CID 18788864) has the molecular formula C14H9F3O6S and a molecular weight of 362.28 g/mol. Its IUPAC name is 2-(4-sulfophenoxy)-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-(4-sulfophenoxy)-3-(trifluoromethyl)benzoic acid
PubChem CID18788864
Molecular FormulaC14H9F3O6S
Molecular Weight362.28 g/mol
Exact Mass362.01
IUPAC Name2-(4-sulfophenoxy)-3-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cccc(C(F)(F)F)c1Oc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C14H9F3O6S/c15-14(16,17)11-3-1-2-10(13(18)19)12(11)23-8-4-6-9(7-5-8)24(20,21)22/h1-7H,(H,18,19)(H,20,21,22)
InChIKeyGALFLEABKYUZAG-UHFFFAOYSA-N
XLogP3.44
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.28
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-sulfophenoxy)-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-(4-sulfophenoxy)-3-(trifluoromethyl)benzoic acid (CID 18788864) is 2-(4-sulfophenoxy)-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-(4-sulfophenoxy)-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-(4-sulfophenoxy)-3-(trifluoromethyl)benzoic acid is O=C(O)c1cccc(C(F)(F)F)c1Oc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 2-(4-sulfophenoxy)-3-(trifluoromethyl)benzoic acid?
The InChIKey is GALFLEABKYUZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3O6S/c15-14(16,17)11-3-1-2-10(13(18)19)12(11)23-8-4-6-9(7-5-8)24(20,21)22/h1-7H,(H,18,19)(H,20,21,22).
What are the key properties of 2-(4-sulfophenoxy)-3-(trifluoromethyl)benzoic acid?
2-(4-sulfophenoxy)-3-(trifluoromethyl)benzoic acid has a molecular weight of 362.28 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-sulfophenoxy)-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 18788864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).